SCS-C004853

viridicatin

Pathway: Alkaloids Superclass: Tryptophan alkaloids | Anthranilic acid alkaloids Class: Quinoline alkaloids

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Aspergillus carneus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus carneus

South China Sea

DOI: 10.1002/hlca.201400329 · Helvetica Chimica Acta

Drug-likeness (Lipinski Ro5)

Molecular Weight

237.3 Da

Threshold ≤ 500

ALogP

2.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H11NO2

Molecular Weight:

237.2580 Da

SMILES:

O=c1[nH]c2ccccc2c(-c2ccccc2)c1O

InChIKey:

                        QSRVMXWVVMILDI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H11NO2/c17-14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-15(14)18/h1-9,17H,(H,16,18)

Calculated Properties

ALogP:

2.901 lipophilicity

TPSA:

53.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004853

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids Anthranilic acid alkaloids

NPClassifier Class:

Quinoline alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD25922

Biological Activity Data

No bioactivity data available for this compound.

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